Back to search page
AlH6K2Li_166

Solved Structure

Open ASE's GUI
If the GUI button does not open remotely, use the 3D view above or download the structure.
Energy-R2 Fit

Open PNG
Run Summary

FormulaAlH6K2Li
Crystal Systemtrigonal
Input SG166
Solved SG166
R20.9975
Chi20.0326
Rwp/Wr4.6707
Statusaccepted
Valid Structures309
Candidates432
Total Time4h 24m 29.8s
Download CIF Download PXRD CSV Download Log Download Plot
Search Details

Phase 1 SGs146
Phase 2 Pairs157
Refined Structures252
Refine Failures9
Reached maximum structure limit and Stop further generation.
Log Preview

ID 240-161: * 60  12  148 R-3            1.57 6c 18f 18f 6c 6c 6c ,  vol=748.1 Å³ 0.858, -3.041, 0.014, 0.084 18.000,  0.963,  0.484, -5.9, 16.1s
ID 241-163: * 60  12  148 R-3            1.57 6c 18f 18f 6c 6c 6c ,  vol=748.1 Å³ 0.888, -2.736, 0.026, 0.083 20.906,  0.950,  0.654, -7.1, 11.2s
ID 242-164: * 60  12  148 R-3            1.57 6c 18f 18f 6c 6c 6c ,  vol=748.1 Å³ 0.783, -2.865, 0.012, 0.097 66.012,  0.497,  6.516, -27.0, 5.9s
ID 243-170: * 60  12  148 R-3            1.57 6c 18f 18f 6c 6c 6c ,  vol=748.1 Å³ 0.903, -2.626, 0.039, 0.128 18.645,  0.960,  0.520, -6.1, 5.1s
ID 244-175: * 60  12  148 R-3            1.57 6c 18f 18f 6c 6c 6c ,  vol=748.1 Å³ 0.766, -2.542, 0.059, 0.095
  Refinement failed; continuing search without refined metrics.
ID 245-180: * 60  12  148 R-3            1.57 6c 18f 18f 6c 6c 6c ,  vol=748.1 Å³ 0.734, -2.908, 0.027, 0.077 [refine-failed]
Metrics: Wr=17.1246, R2=0.9662, Chi2=0.4385, score=-5.4883, accepted=False, E=-3.0434, dE=0.0342

Final refinement results: Wr=17.1246, R2=0.9662, Chi2=0.4385
Best structure saved to 0510/cifs/Match_AlH6K2Li_148.cif

[Pair 5/157] vol=748.1 Å³, spg=166, dims=   5.619    27.361: 2 WP choices.
WP #1: spg=166, count=21, dof=7, n_wps=7, wyckoff=[['6c'], ['18h', '18h'], ['6c', '6c'], ['3b', '3a']]
ID 246-2: * 60   9  166 R-3m           1.57 6c 18h 18h 6c 6c 3b 3a ,  vol=748.1 Å³ 0.687, -1.750, 0.108, 0.085
ID 247-22: * 60   9  166 R-3m           1.57 6c 18h 18h 6c 6c 3b 3a ,  vol=748.1 Å³ 0.883, -2.272, 0.010, 0.381 19.575,  0.956,  0.573, -6.5, 13.0s
ID 248-23: * 60   9  166 R-3m           1.57 6c 18h 18h 6c 6c 3b 3a ,  vol=748.1 Å³ 0.846, -2.515, 0.049, 0.094 50.480,  0.706,  3.810, -19.9, 14.3s
ID 249-26: * 60   9  166 R-3m           1.57 6c 18h 18h 6c 6c 3b 3a ,  vol=748.1 Å³ 0.878, -2.669, 0.027, 0.080 11.824,  0.984,  0.209, -3.3, 4.3s
ID 250-29: * 60   9  166 R-3m           1.57 6c 18h 18h 6c 6c 3b 3a ,  vol=748.1 Å³ 0.786, -2.512, 0.032, 0.080 56.022,  0.638,  4.693, -22.4, 38.2s
  Refinement failed; continuing search without refined metrics.
ID 251-37: * 60   9  166 R-3m           1.57 6c 18h 18h 6c 6c 3b 3a ,  vol=748.1 Å³ 0.813, -2.825, 0.040, 0.081 [refine-failed]
ID 252-48: * 60   9  166 R-3m           1.57 6c 18h 18h 6c 6c 3b 3a ,  vol=748.1 Å³ 0.815, -2.261, 0.045, 0.086 56.522,  0.631,  4.777, -22.6, 45.9s
ID 253-64: * 60   9  166 R-3m           1.57 6c 18h 18h 6c 6c 3b 3a ,  vol=748.1 Å³ 0.936, -3.092, 0.010, 0.082 31.553,  0.885,  1.489, -11.6, 3.5s [best-energy-ok]
ID 254-65: * 60   9  166 R-3m           1.57 6c 18h 18h 6c 6c 3b 3a ,  vol=748.1 Å³ 0.904, -2.870, 0.036, 0.083 21.082,  0.949,  0.665, -7.1, 2.9s
ID 255-67: * 60   9  166 R-3m           1.57 6c 18h 18h 6c 6c 3b 3a ,  vol=748.1 Å³ 0.783, -2.846, 0.031, 0.284 66.119,  0.496,  6.537, -27.0, 9.1s
ID 256-68: * 60   9  166 R-3m           1.57 6c 18h 18h 6c 6c 3b 3a ,  vol=748.1 Å³ 0.763, -2.850, 0.032, 0.082 68.881,  0.452,  7.095, -28.3, 12.2s
ID 257-71: * 60   9  166 R-3m           1.57 6c 18h 18h 6c 6c 3b 3a ,  vol=748.1 Å³ 0.869, -2.550, 0.045, 0.091 25.455,  0.925,  0.969, -9.0, 8.3s
ID 258-72: * 60   9  166 R-3m           1.57 6c 18h 18h 6c 6c 3b 3a ,  vol=748.1 Å³ 0.827, -2.193, 0.101, 0.095 51.052,  0.699,  3.897, -20.2, 22.7s
ID 259-74: * 60   9  166 R-3m           1.57 6c 18h 18h 6c 6c 3b 3a ,  vol=748.1 Å³ 0.931, -2.535, 0.053, 0.086 15.693,  0.972,  0.368, -4.9, 5.1s
ID 260-83: * 60   9  166 R-3m           1.57 6c 18h 18h 6c 6c 3b 3a ,  vol=748.1 Å³ 0.857, -2.754, 0.047, 0.094 33.245,  0.872,  1.653, -12.3, 8.6s
ID 261-85: * 60   9  166 R-3m           1.57 6c 18h 18h 6c 6c 3b 3a ,  vol=748.1 Å³ 0.815, -2.451, 0.040, 0.086 60.201,  0.582,  5.419, -24.3, 13.5s
ID 262-89: * 60   9  166 R-3m           1.57 6c 18h 18h 6c 6c 3b 3a ,  vol=748.1 Å³ 0.838, -2.647, 0.032, 0.132 50.268,  0.708,  3.779, -19.8, 3.8s
ID 263-96: * 60   9  166 R-3m           1.57 6c 18h 18h 6c 6c 3b 3a ,  vol=748.1 Å³ 0.904, -2.322, 0.037, 0.068 13.834,  0.978,  0.286, -4.1, 3.7s
ID 264-102: * 60   9  166 R-3m           1.57 6c 18h 18h 6c 6c 3b 3a ,  vol=748.1 Å³ 0.918, -2.562, 0.078, 0.300 21.289,  0.948,  0.678, -7.2, 26.7s
ID 265-107: * 60   9  166 R-3m           1.57 6c 18h 18h 6c 6c 3b 3a ,  vol=748.1 Å³ 0.787, -2.476, 0.045, 0.074 62.797,  0.545,  5.897, -25.5, 2.8s
ID 266-108: * 60   9  166 R-3m           1.57 6c 18h 18h 6c 6c 3b 3a ,  vol=748.1 Å³ 0.857, -2.861, 0.040, 0.074 53.130,  0.674,  4.221, -21.1, 28.0s
ID 267-110: * 60   9  166 R-3m           1.57 6c 18h 18h 6c 6c 3b 3a ,  vol=748.1 Å³ 0.839, -2.587, 0.069, 0.090 52.536,  0.681,  4.127, -20.8, 5.2s
ID 268-111: * 60   9  166 R-3m           1.57 6c 18h 18h 6c 6c 3b 3a ,  vol=748.1 Å³ 0.842, -2.836, 0.044, 0.063 28.342,  0.907,  1.201, -10.2, 8.2s
ID 269-117: * 60   9  166 R-3m           1.57 6c 18h 18h 6c 6c 3b 3a ,  vol=748.1 Å³ 0.738, -2.589, 0.038, 0.478
ID 270-120: * 60   9  166 R-3m           1.57 6c 18h 18h 6c 6c 3b 3a ,  vol=748.1 Å³ 0.905, -2.480, 0.038, 0.077 14.307,  0.976,  0.306, -4.3, 4.9s
ID 271-128: * 60   9  166 R-3m           1.57 6c 18h 18h 6c 6c 3b 3a ,  vol=748.1 Å³ 0.862, -2.652, 0.031, 0.097 20.371,  0.952,  0.621, -6.8, 7.3s
ID 272-130: * 60   9  166 R-3m           1.57 6c 18h 18h 6c 6c 3b 3a ,  vol=748.1 Å³ 0.839, -2.551, 0.041, 0.094 22.305,  0.943,  0.744, -7.7, 12.5s
ID 273-135: * 60   9  166 R-3m           1.57 6c 18h 18h 6c 6c 3b 3a ,  vol=748.1 Å³ 0.930, -3.092, 0.008, 0.073 28.132,  0.909,  1.183, -10.1, 3.0s [best-energy-ok]
ID 274-141: * 60   9  166 R-3m           1.57 6c 18h 18h 6c 6c 3b 3a ,  vol=748.1 Å³ 0.805, -2.648, 0.048, 0.089 56.836,  0.627,  4.830, -22.8, 39.5s
ID 275-143: * 60   9  166 R-3m           1.57 6c 18h 18h 6c 6c 3b 3a ,  vol=748.1 Å³ 0.818, -2.018, 0.027, 0.089 61.063,  0.570,  5.576, -24.7, 25.8s
Metrics: Wr=28.1322, R2=0.9087, Chi2=1.1834, score=-10.1265, accepted=False, E=-3.0916, dE=0.0005

Final refinement results: Wr=28.1322, R2=0.9087, Chi2=1.1834
Best structure saved to 0510/cifs/Match_AlH6K2Li_166.cif
WP #2: spg=166, count=21, dof=7, n_wps=7, wyckoff=[['3b', '3a'], ['18h', '18h'], ['6c', '6c'], ['6c']]
ID 276-3: * 60   9  166 R-3m           1.57 3b 3a 18h 18h 6c 6c 6c ,  vol=748.1 Å³ 0.793, -2.548, 0.017, 0.099 63.036,  0.541,  5.942, -25.6, 4.9s
ID 277-12: * 60   9  166 R-3m           1.57 3b 3a 18h 18h 6c 6c 6c ,  vol=748.1 Å³ 0.787, -2.515, 0.056, 0.273 62.963,  0.543,  5.928, -25.6, 2.7s
ID 278-15: * 60   9  166 R-3m           1.57 3b 3a 18h 18h 6c 6c 6c ,  vol=748.1 Å³ 0.850, -2.495, 0.019, 0.091 55.112,  0.649,  4.542, -22.0, 27.1s
ID 279-19: * 60   9  166 R-3m           1.57 3b 3a 18h 18h 6c 6c 6c ,  vol=748.1 Å³ 0.886, -2.423, 0.040, 0.090  6.106,  0.996,  0.056, -1.0, 3.2s
ID 280-23: * 60   9  166 R-3m           1.57 3b 3a 18h 18h 6c 6c 6c ,  vol=748.1 Å³ 0.810, -2.445, 0.039, 0.399 60.873,  0.572,  5.541, -24.6, 4.3s
ID 281-25: * 60   9  166 R-3m           1.57 3b 3a 18h 18h 6c 6c 6c ,  vol=748.1 Å³ 0.889, -2.421, 0.046, 0.087  5.374,  0.997,  0.043, -0.7, 4.1s
ID 282-32: * 60   9  166 R-3m           1.57 3b 3a 18h 18h 6c 6c 6c ,  vol=748.1 Å³ 0.773, -2.662, 0.027, 0.074 66.456,  0.490,  6.604, -27.2, 3.7s
ID 283-33: * 60   9  166 R-3m           1.57 3b 3a 18h 18h 6c 6c 6c ,  vol=748.1 Å³ 0.773, -2.663, 0.027, 0.094 66.510,  0.490,  6.615, -27.2, 11.7s
ID 284-35: * 60   9  166 R-3m           1.57 3b 3a 18h 18h 6c 6c 6c ,  vol=748.1 Å³ 0.933, -2.595, 0.015, 0.165  5.349,  0.997,  0.043, -0.7, 3.1s
  Refinement failed; continuing search without refined metrics.
ID 285-47: * 60   9  166 R-3m           1.57 3b 3a 18h 18h 6c 6c 6c ,  vol=748.1 Å³ 0.823, -2.464, 0.062, 0.071 [refine-failed]
ID 286-53: * 60   9  166 R-3m           1.57 3b 3a 18h 18h 6c 6c 6c ,  vol=748.1 Å³ 0.907, -2.464, 0.045, 0.077 23.457,  0.937,  0.823, -8.1, 17.0s
ID 287-57: * 60   9  166 R-3m           1.57 3b 3a 18h 18h 6c 6c 6c ,  vol=748.1 Å³ 0.868, -2.858, 0.031, 0.067 11.211,  0.985,  0.188, -3.0, 22.7s
ID 288-60: * 60   9  166 R-3m           1.57 3b 3a 18h 18h 6c 6c 6c ,  vol=748.1 Å³ 0.837, -2.582, 0.053, 0.094 55.023,  0.651,  4.527, -21.9, 15.3s
ID 289-65: * 60   9  166 R-3m           1.57 3b 3a 18h 18h 6c 6c 6c ,  vol=748.1 Å³ 0.822, -2.633, 0.050, 0.249 56.436,  0.632,  4.763, -22.6, 4.5s
ID 290-68: * 60   9  166 R-3m           1.57 3b 3a 18h 18h 6c 6c 6c ,  vol=748.1 Å³ 0.884, -2.751, 0.039, 0.096  6.067,  0.996,  0.055, -0.9, 4.8s
ID 291-77: * 60   9  166 R-3m           1.57 3b 3a 18h 18h 6c 6c 6c ,  vol=748.1 Å³ 0.861, -2.416, 0.087, 0.088 20.596,  0.951,  0.634, -6.9, 50.3s
ID 292-84: * 60   9  166 R-3m           1.57 3b 3a 18h 18h 6c 6c 6c ,  vol=748.1 Å³ 0.762, -2.879, 0.044, 0.080 69.036,  0.450,  7.127, -28.4, 14.2s
ID 293-85: * 60   9  166 R-3m           1.57 3b 3a 18h 18h 6c 6c 6c ,  vol=748.1 Å³ 0.820, -2.493, 0.041, 0.073 59.535,  0.591,  5.300, -24.0, 38.0s
ID 294-87: * 60   9  166 R-3m           1.57 3b 3a 18h 18h 6c 6c 6c ,  vol=748.1 Å³ 0.801, -2.653, 0.045, 0.052 58.501,  0.605,  5.118, -23.5, 7.6s
ID 295-88: * 60   9  166 R-3m           1.57 3b 3a 18h 18h 6c 6c 6c ,  vol=748.1 Å³ 0.902, -2.545, 0.038, 0.076  5.267,  0.997,  0.041, -0.6, 3.6s
ID 296-100: * 60   9  166 R-3m           1.57 3b 3a 18h 18h 6c 6c 6c ,  vol=748.1 Å³ 0.742, -2.498, 0.040, 0.099
ID 297-104: * 60   9  166 R-3m           1.57 3b 3a 18h 18h 6c 6c 6c ,  vol=748.1 Å³ 0.838, -2.918, 0.036, 0.085 50.627,  0.704,  3.833, -20.0, 16.2s
ID 298-108: * 60   9  166 R-3m           1.57 3b 3a 18h 18h 6c 6c 6c ,  vol=748.1 Å³ 0.848, -2.696, 0.053, 0.096 51.939,  0.689,  4.034, -20.5, 2.3s
ID 299-117: * 60   9  166 R-3m           1.57 3b 3a 18h 18h 6c 6c 6c ,  vol=748.1 Å³ 0.856, -2.499, 0.017, 0.068 54.079,  0.663,  4.373, -21.5, 28.6s
ID 300-119: * 60   9  166 R-3m           1.57 3b 3a 18h 18h 6c 6c 6c ,  vol=748.1 Å³ 0.824, -2.292, 0.026, 0.093 57.429,  0.619,  4.932, -23.0, 11.8s
ID 301-120: * 60   9  166 R-3m           1.57 3b 3a 18h 18h 6c 6c 6c ,  vol=748.1 Å³ 0.947, -3.087, 0.008, 0.094  4.671,  0.997,  0.033, -0.4, 3.4s [best-energy-ok]
ID 302-124: * 60   9  166 R-3m           1.57 3b 3a 18h 18h 6c 6c 6c ,  vol=748.1 Å³ 0.845, -2.536, 0.052, 0.047 25.180,  0.927,  0.948, -8.9, 45.5s
ID 303-125: * 60   9  166 R-3m           1.57 3b 3a 18h 18h 6c 6c 6c ,  vol=748.1 Å³ 0.934, -2.439, 0.036, 0.095  5.810,  0.996,  0.050, -0.8, 3.3s
ID 304-128: * 60   9  166 R-3m           1.57 3b 3a 18h 18h 6c 6c 6c ,  vol=748.1 Å³ 0.844, -2.692, 0.049, 0.489 53.152,  0.674,  4.225, -21.1, 1.9s
ID 305-133: * 60   9  166 R-3m           1.57 3b 3a 18h 18h 6c 6c 6c ,  vol=748.1 Å³ 0.781, -2.493, 0.055, 0.076 65.666,  0.502,  6.448, -26.8, 5.1s
ID 306-135: * 60   9  166 R-3m           1.57 3b 3a 18h 18h 6c 6c 6c ,  vol=748.1 Å³ 0.948, -3.087, 0.007, 0.089  4.673,  0.997,  0.033, -0.4, 2.8s
ID 307-139: * 60   9  166 R-3m           1.57 3b 3a 18h 18h 6c 6c 6c ,  vol=748.1 Å³ 0.915, -2.672, 0.040, 0.096  6.110,  0.996,  0.056, -1.0, 5.2s
ID 308-142: * 60   9  166 R-3m           1.57 3b 3a 18h 18h 6c 6c 6c ,  vol=748.1 Å³ 0.842, -2.652, 0.052, 0.097 51.034,  0.699,  3.895, -20.1, 13.5s
ID 309-143: * 60   9  166 R-3m           1.57 3b 3a 18h 18h 6c 6c 6c ,  vol=748.1 Å³ 0.812, -2.403, 0.053, 0.074 58.763,  0.602,  5.164, -23.6, 29.8s
Metrics: Wr=4.6707, R2=0.9975, Chi2=0.0326, score=-0.3786, accepted=True, E=-3.0872, dE=0.0049
Early stop: excellent solution found.

Final refinement results: Wr=4.6707, R2=0.9975, Chi2=0.0326
Best structure saved to 0510/cifs/Match_AlH6K2Li_166.cif
Accepted solution: spg=166, Wr=4.6707, R2=0.9975, Chi2=0.0326, score=-0.3786, E=-3.0872, dE=0.0049, 
Good fit found early: spg=166, R2=0.9975, Chi2=0.0326, dE_global=0.0049. Stopping search after pair 5/157 and 2 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 12m 34.4s
  2) Structure inference: 4h 11m 55.4s
  Total: 4h 24m 29.8s
Best solution: spg=166, Wr=4.6707, R2=0.9975, Chi2=0.0326, score=-0.3786, E=-3.0872, dE=0.0049, 
Return best result in spg=166.
Best inferred-SG score observed: -0.3786